4-[2-chloro-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]-1-methyl-3H-indol-2-one

C22H18ClN5O2 — CID 59139577

IUPAC4-[2-chloro-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2c(Oc3ccc(Nc4ncnc5ccn(C)c45)cc3Cl)cccc21
InChIInChI=1S/C22H18ClN5O2/c1-27-9-8-16-21(27)22(25-12-24-16)26-13-6-7-19(15(23)10-13)30-18-5-3-4-17-14(18)11-20(29)28(17)2/h3-10,12H,11H2,1-2H3,(H,24,25,26)
InChIKeyIZWXJBNTAXPVMY-UHFFFAOYSA-N
MW419.87 g/mol
LogP4.68
Rot. Bonds4

About 4-[2-chloro-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]-1-methyl-3H-indol-2-one

4-[2-chloro-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]-1-methyl-3H-indol-2-one (PubChem CID 59139577) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is 4-[2-chloro-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name4-[2-chloro-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]-1-methyl-3H-indol-2-one
PubChem CID59139577
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC Name4-[2-chloro-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2c(Oc3ccc(Nc4ncnc5ccn(C)c45)cc3Cl)cccc21
InChIInChI=1S/C22H18ClN5O2/c1-27-9-8-16-21(27)22(25-12-24-16)26-13-6-7-19(15(23)10-13)30-18-5-3-4-17-14(18)11-20(29)28(17)2/h3-10,12H,11H2,1-2H3,(H,24,25,26)
InChIKeyIZWXJBNTAXPVMY-UHFFFAOYSA-N
XLogP4.68
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1-(cyclopropylmethyl)-3H-indol-2-one
CID 68660878
N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride
CID 56849561
N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
CID 68612339
N-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 59139686
4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2H-isoindol-1-ol
CID 91278284
2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol
CID 59139639
N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide
CID 91275759
N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methoxyacetamide
CID 59139695
N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfanylacetamide
CID 143691908
N-[2-[4-[4-(1-benzofuran-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide
CID 59139634
N-[4-[(2-amino-1-benzofuran-4-yl)oxy]-3-chlorophenyl]-6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
CID 70967000
N-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide
CID 59453260

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]-1-methyl-3H-indol-2-one?
The IUPAC name of 4-[2-chloro-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]-1-methyl-3H-indol-2-one (CID 59139577) is 4-[2-chloro-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 4-[2-chloro-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]-1-methyl-3H-indol-2-one?
The canonical SMILES for 4-[2-chloro-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]-1-methyl-3H-indol-2-one is CN1C(=O)Cc2c(Oc3ccc(Nc4ncnc5ccn(C)c45)cc3Cl)cccc21.
What is the InChIKey of 4-[2-chloro-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]-1-methyl-3H-indol-2-one?
The InChIKey is IZWXJBNTAXPVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c1-27-9-8-16-21(27)22(25-12-24-16)26-13-6-7-19(15(23)10-13)30-18-5-3-4-17-14(18)11-20(29)28(17)2/h3-10,12H,11H2,1-2H3,(H,24,25,26).
What are the key properties of 4-[2-chloro-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]-1-methyl-3H-indol-2-one?
4-[2-chloro-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]-1-methyl-3H-indol-2-one has a molecular weight of 419.87 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 59139577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).